============================================================================= SHIFTS, version 4.1 [X.-P. Xu and D.A. Case, Mar. 2002] ============================================================================= shifts will be computed for atoms matching ::H* found 8 rings ring int. center anis. iso. TYR 1 0.840 13.962 -6.381 -15.866 -99.200 -91.000 PHE 15 1.000 -2.863 0.702 -48.529 -99.200 -91.000 TYR 27 0.840 5.804 9.790 -35.832 -99.200 -91.000 TYR 49 0.840 -10.503 -4.833 -33.090 -99.200 -91.000 TYR 59 0.840 5.063 3.909 -47.248 -99.200 -91.000 TYR 70 0.840 12.604 6.561 -40.261 -99.200 -91.000 PHE 79 1.000 -7.794 -2.312 -35.874 -99.200 -91.000 TYR 91 0.840 -0.713 -4.698 -24.005 -99.200 -91.000 ============================================================================= Atom RingCur El P_anis Const RC pred Obs ============================================================================= 1d1nA17 TYR 143 HA 0.01 -0.00 0.14 -0.75 4.56 3.95 1d1nA17 TYR 143 HB2 0.00 0.02 0.03 -0.04 3.06 3.07 1d1nA17 TYR 143 HB3 0.01 -0.02 -0.04 -0.04 2.98 2.88 1d1nA17 TYR 143 HD2 0.00 0.00 0.07 -0.04 7.15 7.18 1d1nA17 TYR 143 HE2 0.00 0.00 0.04 -0.04 6.85 6.85 1d1nA17 GLU 144 H -0.19 0.10 0.06 -0.55 8.60 8.02 1d1nA17 GLU 144 HA -0.03 0.11 0.56 -0.75 4.29 4.17 1d1nA17 GLU 144 HB2 -0.03 -0.01 0.24 -0.04 2.09 2.24 1d1nA17 GLU 144 HB3 -0.04 -0.00 0.11 -0.04 1.99 2.01 1d1nA17 GLU 144 HG2 -0.20 0.05 0.01 -0.04 2.34 2.15 1d1nA17 GLU 144 HG3 -0.43 -0.02 0.10 -0.04 2.34 1.96 1d1nA17 GLU 145 H 0.04 0.39 0.21 -0.55 8.60 8.68 1d1nA17 GLU 145 HA 0.06 0.21 0.70 -0.75 4.29 4.51 1d1nA17 GLU 145 HB2 0.06 0.14 0.08 -0.04 2.09 2.33 1d1nA17 GLU 145 HB3 0.06 -0.03 0.18 -0.04 1.99 2.17 1d1nA17 GLU 145 HG2 0.06 -0.02 -0.16 -0.04 2.34 2.18 1d1nA17 GLU 145 HG3 0.06 0.02 -0.07 -0.04 2.34 2.31 1d1nA17 LYS 146 H 0.03 0.10 -0.64 -0.55 8.42 7.36 1d1nA17 LYS 146 HA 0.04 0.15 0.60 -0.75 4.32 4.36 1d1nA17 LYS 146 HB2 0.01 -0.03 0.04 -0.04 1.87 1.85 1d1nA17 LYS 146 HB3 0.02 0.04 0.13 -0.04 1.79 1.94 1d1nA17 LYS 146 HG2 0.02 -0.06 0.11 -0.04 1.46 1.48 1d1nA17 LYS 146 HG3 0.02 0.05 0.02 -0.04 1.46 1.51 1d1nA17 LYS 146 HD2 0.00 0.03 0.01 -0.04 1.69 1.69 1d1nA17 LYS 146 HD3 -0.00 -0.01 0.01 -0.04 1.68 1.63 1d1nA17 LYS 146 HE2 0.01 -0.01 0.05 -0.04 2.99 2.99 1d1nA17 LYS 146 HE3 0.00 0.01 0.03 -0.04 2.99 3.00 1d1nA17 VAL 147 H 0.04 0.09 0.14 -0.55 8.24 7.95 1d1nA17 VAL 147 HA 0.09 0.10 0.50 -0.75 4.13 4.07 1d1nA17 VAL 147 HB 0.03 -0.04 0.09 -0.04 2.12 2.16 1d1nA17 VAL 147 HG13 0.05 0.00 0.02 -0.04 0.97 1.00 1d1nA17 VAL 147 HG23 0.03 0.04 0.06 -0.04 0.95 1.04 1d1nA17 ILE 148 H 0.07 0.52 0.34 -0.55 8.25 8.64 1d1nA17 ILE 148 HA 0.02 0.19 0.93 -0.75 4.18 4.57 1d1nA17 ILE 148 HB 0.01 -0.07 0.08 -0.04 1.89 1.87 1d1nA17 ILE 148 HG12 0.01 -0.13 -0.37 -0.04 1.49 0.97 1d1nA17 ILE 148 HG13 0.03 0.09 -0.49 -0.04 1.21 0.80 1d1nA17 ILE 148 HG23 0.03 0.06 -0.22 -0.04 0.93 0.75 1d1nA17 ILE 148 HD13 -0.02 -0.01 -0.19 -0.04 0.88 0.61 1d1nA17 GLY 149 H 0.05 0.26 0.06 -0.55 8.43 8.26 1d1nA17 GLY 149 HA2 0.01 -0.08 0.01 -0.51 4.01 3.44 1d1nA17 GLY 149 HA3 0.01 0.23 0.09 -0.51 4.01 3.83 1d1nA17 GLN 150 H 0.02 0.03 -0.05 -0.55 8.47 7.93 1d1nA17 GLN 150 HA 0.04 0.07 0.83 -0.75 4.36 4.54 1d1nA17 GLN 150 HB2 0.03 -0.13 0.08 -0.04 2.15 2.09 1d1nA17 GLN 150 HB3 0.04 0.07 -0.10 -0.04 2.02 1.98 1d1nA17 GLN 150 HG2 0.04 0.06 0.24 -0.04 2.40 2.70 1d1nA17 GLN 150 HG3 0.04 -0.05 0.01 -0.04 2.39 2.35 1d1nA17 GLN 150 HE21 0.04 0.07 -0.06 -0.04 6.97 6.98 1d1nA17 GLN 150 HE22 0.04 -0.00 -0.08 -0.04 7.69 7.60 1d1nA17 ALA 151 H 0.04 0.72 0.23 -0.55 8.40 8.85 1d1nA17 ALA 151 HA 0.06 0.19 0.81 -0.75 4.34 4.65 1d1nA17 ALA 151 HB3 0.01 -0.03 -0.57 -0.04 1.41 0.79 1d1nA17 GLU 152 H 0.12 0.89 0.28 -0.55 8.60 9.35 1d1nA17 GLU 152 HA 0.05 0.01 1.11 -0.75 4.29 4.70 1d1nA17 GLU 152 HB2 0.11 0.01 0.12 -0.04 2.09 2.29 1d1nA17 GLU 152 HB3 0.03 0.12 -0.04 -0.04 1.99 2.07 1d1nA17 GLU 152 HG2 0.03 0.02 -0.01 -0.04 2.34 2.34 1d1nA17 GLU 152 HG3 0.07 -0.02 -0.30 -0.04 2.34 2.04 1d1nA17 VAL 153 H 0.02 0.38 0.28 -0.55 8.24 8.38 1d1nA17 VAL 153 HA -0.01 0.15 0.61 -0.75 4.13 4.13 1d1nA17 VAL 153 HB -0.00 0.08 0.13 -0.04 2.12 2.29 1d1nA17 VAL 153 HG13 0.01 -0.06 -0.36 -0.04 0.97 0.52 1d1nA17 VAL 153 HG23 -0.04 -0.07 -0.12 -0.04 0.95 0.67 1d1nA17 ARG 154 H -0.01 0.94 0.41 -0.55 8.46 9.26 1d1nA17 ARG 154 HA 0.00 0.19 0.77 -0.75 4.34 4.54 1d1nA17 ARG 154 HB2 0.02 -0.06 -0.03 -0.04 1.90 1.80 1d1nA17 ARG 154 HB3 0.01 -0.01 0.03 -0.04 1.80 1.79 1d1nA17 ARG 154 HG2 0.07 -0.04 -0.02 -0.04 1.67 1.65 1d1nA17 ARG 154 HG3 0.02 0.05 0.04 -0.04 1.67 1.74 1d1nA17 ARG 154 HD2 0.13 -0.12 -0.09 -0.04 3.22 3.10 1d1nA17 ARG 154 HD3 0.10 0.01 -0.02 -0.04 3.22 3.27 1d1nA17 GLN 155 H -0.05 0.26 0.34 -0.55 8.47 8.47 1d1nA17 GLN 155 HA -0.05 -0.04 0.55 -0.75 4.36 4.07 1d1nA17 GLN 155 HB2 -0.09 0.03 -0.25 -0.04 2.15 1.80 1d1nA17 GLN 155 HB3 -0.19 0.08 0.18 -0.04 2.02 2.04 1d1nA17 GLN 155 HG2 -0.05 -0.01 0.23 -0.04 2.40 2.52 1d1nA17 GLN 155 HG3 -0.06 0.10 0.07 -0.04 2.39 2.46 1d1nA17 GLN 155 HE21 -0.10 0.02 0.04 -0.04 6.97 6.89 1d1nA17 GLN 155 HE22 -0.09 0.01 0.06 -0.04 7.69 7.62 1d1nA17 THR 156 H -0.15 0.29 0.28 -0.55 8.28 8.15 1d1nA17 THR 156 HA -0.11 0.37 0.65 -0.75 4.39 4.53 1d1nA17 THR 156 HB -0.03 0.22 -0.07 -0.04 4.32 4.41 1d1nA17 THR 156 HG23 -0.04 0.08 -0.40 -0.04 1.22 0.82 1d1nA17 PHE 157 H 0.07 0.09 -0.59 -0.55 8.34 7.37 1d1nA17 PHE 157 HA 0.01 0.25 0.85 -0.75 4.62 4.98 1d1nA17 PHE 157 HB2 -0.01 0.02 0.01 -0.04 3.15 3.12 1d1nA17 PHE 157 HB3 -0.00 -0.16 0.12 -0.04 3.06 2.98 1d1nA17 PHE 157 HD2 0.00 -0.03 -0.03 -0.04 7.28 7.18 1d1nA17 PHE 157 HE2 0.03 0.03 -0.04 -0.04 7.38 7.36 1d1nA17 PHE 157 HZ 0.06 0.03 -0.04 -0.04 7.32 7.33 1d1nA17 LYS 158 H 0.13 0.18 -0.12 -0.55 8.42 8.06 1d1nA17 LYS 158 HA 0.08 0.54 0.83 -0.75 4.32 5.01 1d1nA17 LYS 158 HB2 0.06 -0.15 0.11 -0.04 1.87 1.85 1d1nA17 LYS 158 HB3 0.06 0.01 0.22 -0.04 1.79 2.04 1d1nA17 LYS 158 HG2 0.05 0.08 0.05 -0.04 1.46 1.60 1d1nA17 LYS 158 HG3 0.04 -0.00 0.02 -0.04 1.46 1.47 1d1nA17 LYS 158 HD2 0.03 -0.04 0.01 -0.04 1.69 1.65 1d1nA17 LYS 158 HD3 0.04 0.06 -0.13 -0.04 1.68 1.61 1d1nA17 LYS 158 HE2 0.03 0.06 -0.04 -0.04 2.99 3.00 1d1nA17 LYS 158 HE3 0.02 -0.00 -0.02 -0.04 2.99 2.95 1d1nA17 VAL 159 H 0.09 0.46 -0.35 -0.55 8.24 7.89 1d1nA17 VAL 159 HA 0.04 0.18 0.61 -0.75 4.13 4.21 1d1nA17 VAL 159 HB -0.08 -0.13 0.05 -0.04 2.12 1.93 1d1nA17 VAL 159 HG13 -0.09 -0.06 -0.03 -0.04 0.97 0.75 1d1nA17 VAL 159 HG23 -0.01 0.03 -0.13 -0.04 0.95 0.79 1d1nA17 SER 160 H -0.00 0.18 0.07 -0.55 8.46 8.16 1d1nA17 SER 160 HA 0.00 0.23 0.60 -0.75 4.49 4.57 1d1nA17 SER 160 HB2 -0.00 -0.02 0.13 -0.04 3.95 4.02 1d1nA17 SER 160 HB3 -0.00 0.05 0.19 -0.04 3.93 4.12 1d1nA17 LYS 161 H -0.03 -0.11 -0.87 -0.55 8.42 6.85 1d1nA17 LYS 161 HA -0.03 0.20 0.61 -0.75 4.32 4.34 1d1nA17 LYS 161 HB2 -0.05 -0.12 -0.24 -0.04 1.87 1.42 1d1nA17 LYS 161 HB3 -0.07 -0.00 -0.12 -0.04 1.79 1.56 1d1nA17 LYS 161 HG2 -0.03 -0.01 0.05 -0.04 1.46 1.43 1d1nA17 LYS 161 HG3 -0.03 0.17 0.12 -0.04 1.46 1.69 1d1nA17 LYS 161 HD2 -0.02 0.03 -0.02 -0.04 1.69 1.63 1d1nA17 LYS 161 HD3 -0.04 -0.06 -0.09 -0.04 1.68 1.45 1d1nA17 LYS 161 HE2 -0.05 -0.01 -0.04 -0.04 2.99 2.85 1d1nA17 LYS 161 HE3 -0.03 0.01 -0.02 -0.04 2.99 2.92 1d1nA17 VAL 162 H -0.07 -0.15 -0.10 -0.55 8.24 7.38 1d1nA17 VAL 162 HA -0.05 0.27 0.88 -0.75 4.13 4.47 1d1nA17 VAL 162 HB -0.13 -0.08 0.19 -0.04 2.12 2.07 1d1nA17 VAL 162 HG13 -0.04 -0.03 0.04 -0.04 0.97 0.90 1d1nA17 VAL 162 HG23 -0.23 0.01 -0.10 -0.04 0.95 0.58 1d1nA17 GLY 163 H 0.01 0.06 0.10 -0.55 8.43 8.05 1d1nA17 GLY 163 HA2 0.02 0.24 0.60 -0.51 4.01 4.36 1d1nA17 GLY 163 HA3 0.02 -0.08 0.40 -0.51 4.01 3.84 1d1nA17 THR 164 H 0.05 0.05 0.13 -0.55 8.28 7.95 1d1nA17 THR 164 HA 0.09 0.05 0.06 -0.75 4.39 3.84 1d1nA17 THR 164 HB 0.05 -0.04 0.12 -0.04 4.32 4.41 1d1nA17 THR 164 HG23 0.07 0.05 -0.04 -0.04 1.22 1.26 1d1nA17 ILE 165 H 0.12 0.15 0.10 -0.55 8.25 8.06 1d1nA17 ILE 165 HA 0.01 -0.00 0.04 -0.75 4.18 3.48 1d1nA17 ILE 165 HB 0.29 -0.05 0.10 -0.04 1.89 2.19 1d1nA17 ILE 165 HG12 0.04 -0.10 0.02 -0.04 1.49 1.41 1d1nA17 ILE 165 HG13 0.06 0.10 -0.05 -0.04 1.21 1.28 1d1nA17 ILE 165 HG23 0.14 0.02 -0.25 -0.04 0.93 0.80 1d1nA17 ILE 165 HD13 0.00 0.01 -0.18 -0.04 0.88 0.67 1d1nA17 ALA 166 H -0.09 0.22 0.18 -0.55 8.40 8.16 1d1nA17 ALA 166 HA -0.11 0.03 0.95 -0.75 4.34 4.46 1d1nA17 ALA 166 HB3 -0.24 -0.05 0.12 -0.04 1.41 1.20 1d1nA17 GLY 167 H -0.10 0.51 0.33 -0.55 8.43 8.62 1d1nA17 GLY 167 HA2 -0.06 0.07 0.82 -0.51 4.01 4.33 1d1nA17 GLY 167 HA3 -0.06 0.02 0.50 -0.51 4.01 3.97 1d1nA17 CYS 168 H -0.02 0.24 0.15 -0.55 8.50 8.32 1d1nA17 CYS 168 HA 0.03 0.26 0.80 -0.75 4.58 4.92 1d1nA17 CYS 168 HB2 0.01 -0.01 -0.33 -0.04 2.97 2.59 1d1nA17 CYS 168 HB3 0.00 -0.05 -0.42 -0.04 2.97 2.46 1d1nA17 TYR 169 H 0.15 0.94 0.30 -0.55 8.29 9.12 1d1nA17 TYR 169 HA 0.02 0.11 0.66 -0.75 4.56 4.60 1d1nA17 TYR 169 HB2 0.00 -0.04 0.03 -0.04 3.06 3.02 1d1nA17 TYR 169 HB3 -0.00 0.02 0.13 -0.04 2.98 3.08 1d1nA17 TYR 169 HD2 -0.01 0.00 -0.13 -0.04 7.15 6.97 1d1nA17 TYR 169 HE2 -0.02 0.00 -0.03 -0.04 6.85 6.76 1d1nA17 VAL 170 H -0.47 0.34 0.06 -0.55 8.24 7.62 1d1nA17 VAL 170 HA -0.05 0.14 0.75 -0.75 4.13 4.22 1d1nA17 VAL 170 HB -0.21 -0.09 -0.00 -0.04 2.12 1.78 1d1nA17 VAL 170 HG13 -0.05 0.05 -0.14 -0.04 0.97 0.79 1d1nA17 VAL 170 HG23 -0.07 -0.04 -0.00 -0.04 0.95 0.80 1d1nA17 THR 171 H 0.01 0.62 0.22 -0.55 8.28 8.59 1d1nA17 THR 171 HA 0.07 0.25 0.76 -0.75 4.39 4.71 1d1nA17 THR 171 HB 0.07 -0.02 0.11 -0.04 4.32 4.44 1d1nA17 THR 171 HG23 0.24 0.02 -0.13 -0.04 1.22 1.31 1d1nA17 ASP 172 H -0.00 0.13 0.01 -0.55 8.40 7.99 1d1nA17 ASP 172 HA 0.02 0.24 0.59 -0.75 4.63 4.72 1d1nA17 ASP 172 HB2 0.03 0.10 -0.28 -0.04 2.71 2.51 1d1nA17 ASP 172 HB3 0.02 -0.37 0.08 -0.04 2.70 2.39 1d1nA17 GLY 173 H 0.01 0.09 -0.07 -0.55 8.43 7.92 1d1nA17 GLY 173 HA2 0.01 0.07 0.27 -0.51 4.01 3.84 1d1nA17 GLY 173 HA3 0.01 0.05 0.20 -0.51 4.01 3.77 1d1nA17 LYS 174 H 0.00 0.86 0.01 -0.55 8.42 8.73 1d1nA17 LYS 174 HA -0.01 0.21 0.44 -0.75 4.32 4.20 1d1nA17 LYS 174 HB2 -0.01 -0.01 -0.05 -0.04 1.87 1.75 1d1nA17 LYS 174 HB3 -0.01 -0.23 -0.12 -0.04 1.79 1.39 1d1nA17 LYS 174 HG2 -0.00 0.20 -0.35 -0.04 1.46 1.27 1d1nA17 LYS 174 HG3 -0.00 -0.01 -0.34 -0.04 1.46 1.07 1d1nA17 LYS 174 HD2 -0.01 -0.09 -0.12 -0.04 1.69 1.43 1d1nA17 LYS 174 HD3 -0.01 0.00 -0.10 -0.04 1.68 1.54 1d1nA17 LYS 174 HE2 0.00 0.05 -0.09 -0.04 2.99 2.91 1d1nA17 LYS 174 HE3 0.00 -0.04 -0.09 -0.04 2.99 2.82 1d1nA17 ILE 175 H -0.02 0.30 -0.07 -0.55 8.25 7.91 1d1nA17 ILE 175 HA -0.01 0.19 0.84 -0.75 4.18 4.45 1d1nA17 ILE 175 HB -0.01 -0.02 -0.22 -0.04 1.89 1.61 1d1nA17 ILE 175 HG12 -0.02 -0.02 -0.15 -0.04 1.49 1.25 1d1nA17 ILE 175 HG13 -0.01 0.14 -0.20 -0.04 1.21 1.10 1d1nA17 ILE 175 HG23 -0.03 -0.00 -0.00 -0.04 0.93 0.86 1d1nA17 ILE 175 HD13 0.01 0.04 -0.15 -0.04 0.88 0.73 1d1nA17 THR 176 H -0.01 0.30 -0.10 -0.55 8.28 7.93 1d1nA17 THR 176 HA -0.02 0.33 0.82 -0.75 4.39 4.77 1d1nA17 THR 176 HB -0.02 0.13 0.07 -0.04 4.32 4.46 1d1nA17 THR 176 HG23 -0.01 -0.04 -0.14 -0.04 1.22 0.98 1d1nA17 ARG 177 H -0.02 0.30 0.25 -0.55 8.46 8.44 1d1nA17 ARG 177 HA -0.02 0.11 0.44 -0.75 4.34 4.11 1d1nA17 ARG 177 HB2 -0.02 -0.07 0.23 -0.04 1.90 1.99 1d1nA17 ARG 177 HB3 -0.02 0.04 -0.00 -0.04 1.80 1.78 1d1nA17 ARG 177 HG2 -0.02 -0.13 0.05 -0.04 1.67 1.53 1d1nA17 ARG 177 HG3 -0.02 0.15 0.14 -0.04 1.67 1.89 1d1nA17 ARG 177 HD2 -0.02 -0.02 0.07 -0.04 3.22 3.22 1d1nA17 ARG 177 HD3 -0.02 0.17 0.12 -0.04 3.22 3.44 1d1nA17 ASP 178 H -0.02 -0.00 -0.01 -0.55 8.40 7.83 1d1nA17 ASP 178 HA -0.02 0.23 0.65 -0.75 4.63 4.74 1d1nA17 ASP 178 HB2 -0.02 -0.02 0.12 -0.04 2.71 2.75 1d1nA17 ASP 178 HB3 -0.02 -0.06 0.25 -0.04 2.70 2.83 1d1nA17 SER 179 H -0.02 0.59 -0.37 -0.55 8.46 8.12 1d1nA17 SER 179 HA -0.06 0.09 0.62 -0.75 4.49 4.39 1d1nA17 SER 179 HB2 -0.02 0.14 -0.20 -0.04 3.95 3.83 1d1nA17 SER 179 HB3 -0.03 0.00 -0.05 -0.04 3.93 3.82 1d1nA17 LYS 180 H -0.14 0.15 0.13 -0.55 8.42 8.01 1d1nA17 LYS 180 HA -0.05 0.04 0.87 -0.75 4.32 4.43 1d1nA17 LYS 180 HB2 -0.46 0.09 0.27 -0.04 1.87 1.73 1d1nA17 LYS 180 HB3 -0.52 -0.03 0.20 -0.04 1.79 1.41 1d1nA17 LYS 180 HG2 -0.11 0.03 0.17 -0.04 1.46 1.50 1d1nA17 LYS 180 HG3 -0.06 -0.04 0.04 -0.04 1.46 1.36 1d1nA17 LYS 180 HD2 -0.22 -0.05 0.03 -0.04 1.69 1.41 1d1nA17 LYS 180 HD3 -0.23 0.01 0.03 -0.04 1.68 1.45 1d1nA17 LYS 180 HE2 -0.05 -0.00 -0.02 -0.04 2.99 2.88 1d1nA17 LYS 180 HE3 -0.02 -0.02 -0.09 -0.04 2.99 2.82 1d1nA17 VAL 181 H 0.12 1.03 0.42 -0.55 8.24 9.26 1d1nA17 VAL 181 HA 0.14 0.11 0.52 -0.75 4.13 4.15 1d1nA17 VAL 181 HB 0.10 -0.09 -0.26 -0.04 2.12 1.83 1d1nA17 VAL 181 HG13 0.03 0.05 -0.41 -0.04 0.97 0.59 1d1nA17 VAL 181 HG23 0.12 0.02 -0.68 -0.04 0.95 0.37 1d1nA17 ARG 182 H 0.13 -0.04 -0.03 -0.55 8.46 7.98 1d1nA17 ARG 182 HA 0.13 0.13 0.82 -0.75 4.34 4.66 1d1nA17 ARG 182 HB2 0.04 0.01 -0.10 -0.04 1.90 1.81 1d1nA17 ARG 182 HB3 -0.00 0.02 0.18 -0.04 1.80 1.96 1d1nA17 ARG 182 HG2 0.00 0.11 -0.11 -0.04 1.67 1.64 1d1nA17 ARG 182 HG3 -0.04 -0.02 0.11 -0.04 1.67 1.67 1d1nA17 ARG 182 HD2 -0.25 -0.02 -0.03 -0.04 3.22 2.88 1d1nA17 ARG 182 HD3 -0.08 -0.00 -0.07 -0.04 3.22 3.03 1d1nA17 LEU 183 H 0.16 0.28 0.17 -0.55 8.37 8.44 1d1nA17 LEU 183 HA 0.07 0.34 1.21 -0.75 4.35 5.22 1d1nA17 LEU 183 HB2 0.10 0.17 -0.32 -0.04 1.64 1.55 1d1nA17 LEU 183 HB3 0.13 -0.14 -0.07 -0.04 1.64 1.51 1d1nA17 LEU 183 HG 0.19 -0.11 -0.27 -0.04 1.64 1.41 1d1nA17 LEU 183 HD13 0.25 0.00 -0.24 -0.04 0.93 0.91 1d1nA17 LEU 183 HD23 0.48 0.07 -0.15 -0.04 0.89 1.25 1d1nA17 ILE 184 H 0.06 0.74 0.38 -0.55 8.25 8.88 1d1nA17 ILE 184 HA 0.05 -0.19 0.89 -0.75 4.18 4.17 1d1nA17 ILE 184 HB 0.02 -0.01 0.01 -0.04 1.89 1.88 1d1nA17 ILE 184 HG12 0.02 -0.08 0.07 -0.04 1.49 1.46 1d1nA17 ILE 184 HG13 0.02 -0.02 -0.77 -0.04 1.21 0.40 1d1nA17 ILE 184 HG23 0.01 -0.01 -0.13 -0.04 0.93 0.76 1d1nA17 ILE 184 HD13 -0.01 -0.01 -0.13 -0.04 0.88 0.69 1d1nA17 ARG 185 H 0.03 0.38 0.22 -0.55 8.46 8.55 1d1nA17 ARG 185 HA 0.03 0.17 0.76 -0.75 4.34 4.54 1d1nA17 ARG 185 HB2 0.02 0.02 0.21 -0.04 1.90 2.11 1d1nA17 ARG 185 HB3 0.04 0.04 0.05 -0.04 1.80 1.88 1d1nA17 ARG 185 HG2 0.02 0.11 0.03 -0.04 1.67 1.79 1d1nA17 ARG 185 HG3 0.02 -0.10 -0.00 -0.04 1.67 1.54 1d1nA17 ARG 185 HD2 0.02 0.07 -0.01 -0.04 3.22 3.26 1d1nA17 ARG 185 HD3 0.02 0.05 -0.07 -0.04 3.22 3.19 1d1nA17 GLN 186 H 0.02 0.18 0.14 -0.55 8.47 8.26 1d1nA17 GLN 186 HA 0.01 0.23 0.73 -0.75 4.36 4.58 1d1nA17 GLN 186 HB2 0.01 -0.00 0.14 -0.04 2.15 2.25 1d1nA17 GLN 186 HB3 0.01 0.01 0.17 -0.04 2.02 2.17 1d1nA17 GLN 186 HG2 0.00 0.03 0.15 -0.04 2.40 2.54 1d1nA17 GLN 186 HG3 0.01 0.01 0.06 -0.04 2.39 2.43 1d1nA17 GLN 186 HE21 0.00 0.01 0.05 -0.04 6.97 6.99 1d1nA17 GLN 186 HE22 0.00 -0.00 0.04 -0.04 7.69 7.69 1d1nA17 GLY 187 H 0.01 -0.00 -0.66 -0.55 8.43 7.23 1d1nA17 GLY 187 HA2 0.00 0.19 0.66 -0.51 4.01 4.35 1d1nA17 GLY 187 HA3 0.01 0.01 0.22 -0.51 4.01 3.73 1d1nA17 ILE 188 H 0.01 -0.03 0.04 -0.55 8.25 7.72 1d1nA17 ILE 188 HA 0.00 0.22 0.62 -0.75 4.18 4.27 1d1nA17 ILE 188 HB 0.00 0.01 -0.32 -0.04 1.89 1.54 1d1nA17 ILE 188 HG12 -0.01 -0.01 0.12 -0.04 1.49 1.54 1d1nA17 ILE 188 HG13 -0.00 0.05 0.18 -0.04 1.21 1.40 1d1nA17 ILE 188 HG23 0.01 -0.00 -0.10 -0.04 0.93 0.79 1d1nA17 ILE 188 HD13 -0.00 0.02 0.00 -0.04 0.88 0.86 1d1nA17 VAL 189 H -0.00 0.18 0.15 -0.55 8.24 8.02 1d1nA17 VAL 189 HA 0.02 0.15 0.84 -0.75 4.13 4.39 1d1nA17 VAL 189 HB -0.02 -0.00 0.08 -0.04 2.12 2.14 1d1nA17 VAL 189 HG13 0.01 0.06 -0.00 -0.04 0.97 0.99 1d1nA17 VAL 189 HG23 -0.02 0.00 0.03 -0.04 0.95 0.92 1d1nA17 VAL 190 H 0.07 0.35 0.15 -0.55 8.24 8.27 1d1nA17 VAL 190 HA 0.06 0.16 0.62 -0.75 4.13 4.22 1d1nA17 VAL 190 HB 0.20 -0.01 -0.17 -0.04 2.12 2.10 1d1nA17 VAL 190 HG13 0.09 0.01 -0.04 -0.04 0.97 0.99 1d1nA17 VAL 190 HG23 0.08 -0.01 -0.25 -0.04 0.95 0.73 1d1nA17 TYR 191 H 0.14 0.27 0.12 -0.55 8.29 8.27 1d1nA17 TYR 191 HA -0.05 0.14 0.36 -0.75 4.56 4.25 1d1nA17 TYR 191 HB2 -0.28 -0.03 -0.44 -0.04 3.06 2.28 1d1nA17 TYR 191 HB3 0.27 -0.01 -0.15 -0.04 2.98 3.05 1d1nA17 TYR 191 HD2 -0.36 0.00 0.14 -0.04 7.15 6.89 1d1nA17 TYR 191 HE2 -0.22 0.00 0.08 -0.04 6.85 6.67 1d1nA17 GLU 192 H -0.29 0.29 0.19 -0.55 8.60 8.24 1d1nA17 GLU 192 HA 0.15 0.16 0.75 -0.75 4.29 4.59 1d1nA17 GLU 192 HB2 -0.05 -0.01 0.00 -0.04 2.09 1.99 1d1nA17 GLU 192 HB3 0.06 0.04 0.19 -0.04 1.99 2.24 1d1nA17 GLU 192 HG2 0.02 0.11 0.07 -0.04 2.34 2.50 1d1nA17 GLU 192 HG3 -0.04 -0.18 -0.65 -0.04 2.34 1.44 1d1nA17 GLY 193 H 0.17 0.57 0.33 -0.55 8.43 8.96 1d1nA17 GLY 193 HA2 0.09 0.03 0.35 -0.51 4.01 3.97 1d1nA17 GLY 193 HA3 0.13 0.11 0.84 -0.51 4.01 4.58 1d1nA17 GLU 194 H 0.10 0.17 0.11 -0.55 8.60 8.43 1d1nA17 GLU 194 HA 0.04 0.01 0.92 -0.75 4.29 4.50 1d1nA17 GLU 194 HB2 -0.00 0.15 0.22 -0.04 2.09 2.42 1d1nA17 GLU 194 HB3 0.00 -0.02 -0.07 -0.04 1.99 1.86 1d1nA17 GLU 194 HG2 0.05 -0.16 -0.00 -0.04 2.34 2.19 1d1nA17 GLU 194 HG3 0.02 0.25 -0.09 -0.04 2.34 2.49 1d1nA17 ILE 195 H 0.01 0.48 0.23 -0.55 8.25 8.41 1d1nA17 ILE 195 HA 0.01 0.11 0.73 -0.75 4.18 4.27 1d1nA17 ILE 195 HB -0.01 0.11 0.02 -0.04 1.89 1.97 1d1nA17 ILE 195 HG12 -0.03 0.00 -0.01 -0.04 1.49 1.41 1d1nA17 ILE 195 HG13 -0.02 -0.05 -0.08 -0.04 1.21 1.01 1d1nA17 ILE 195 HG23 -0.01 0.03 -0.18 -0.04 0.93 0.72 1d1nA17 ILE 195 HD13 -0.02 0.04 -0.21 -0.04 0.88 0.65 1d1nA17 ASP 196 H -0.01 0.39 -0.10 -0.55 8.40 8.13 1d1nA17 ASP 196 HA 0.01 0.21 0.72 -0.75 4.63 4.82 1d1nA17 ASP 196 HB2 0.01 -0.18 -0.13 -0.04 2.71 2.37 1d1nA17 ASP 196 HB3 0.00 0.01 0.04 -0.04 2.70 2.71 1d1nA17 SER 197 H -0.02 0.06 0.18 -0.55 8.46 8.14 1d1nA17 SER 197 HA -0.01 0.20 0.63 -0.75 4.49 4.55 1d1nA17 SER 197 HB2 -0.01 0.09 -0.21 -0.04 3.95 3.78 1d1nA17 SER 197 HB3 -0.01 -0.10 -0.01 -0.04 3.93 3.77 1d1nA17 LEU 198 H -0.02 0.24 0.11 -0.55 8.37 8.15 1d1nA17 LEU 198 HA -0.04 0.15 0.95 -0.75 4.35 4.66 1d1nA17 LEU 198 HB2 -0.03 0.04 -0.27 -0.04 1.64 1.34 1d1nA17 LEU 198 HB3 -0.03 0.01 0.03 -0.04 1.64 1.61 1d1nA17 LEU 198 HG -0.04 0.09 -0.41 -0.04 1.64 1.24 1d1nA17 LEU 198 HD13 -0.05 -0.02 -0.24 -0.04 0.93 0.57 1d1nA17 LEU 198 HD23 -0.03 0.02 -0.36 -0.04 0.89 0.48 1d1nA17 LYS 199 H -0.05 0.56 0.16 -0.55 8.42 8.53 1d1nA17 LYS 199 HA -0.04 0.01 0.86 -0.75 4.32 4.40 1d1nA17 LYS 199 HB2 -0.04 0.09 -0.06 -0.04 1.87 1.82 1d1nA17 LYS 199 HB3 -0.03 0.02 -0.08 -0.04 1.79 1.65 1d1nA17 LYS 199 HG2 -0.04 0.14 0.12 -0.04 1.46 1.64 1d1nA17 LYS 199 HG3 -0.04 0.02 -0.01 -0.04 1.46 1.40 1d1nA17 LYS 199 HD2 -0.02 -0.06 -0.20 -0.04 1.69 1.37 1d1nA17 LYS 199 HD3 -0.02 -0.06 -0.08 -0.04 1.68 1.48 1d1nA17 LYS 199 HE2 -0.02 0.02 -0.08 -0.04 2.99 2.88 1d1nA17 LYS 199 HE3 -0.02 -0.01 -0.06 -0.04 2.99 2.87 1d1nA17 ARG 200 H -0.06 0.32 0.31 -0.55 8.46 8.47 1d1nA17 ARG 200 HA -0.21 0.06 0.70 -0.75 4.34 4.14 1d1nA17 ARG 200 HB2 -0.05 0.03 0.22 -0.04 1.90 2.06 1d1nA17 ARG 200 HB3 -0.02 -0.25 0.27 -0.04 1.80 1.75 1d1nA17 ARG 200 HG2 -0.04 -0.04 0.19 -0.04 1.67 1.73 1d1nA17 ARG 200 HG3 -0.03 0.01 0.25 -0.04 1.67 1.86 1d1nA17 ARG 200 HD2 0.04 -0.15 0.14 -0.04 3.22 3.21 1d1nA17 ARG 200 HD3 0.16 0.18 0.17 -0.04 3.22 3.68 1d1nA17 TYR 201 H 0.02 0.14 0.16 -0.55 8.29 8.06 1d1nA17 TYR 201 HA 0.03 0.21 0.58 -0.75 4.56 4.64 1d1nA17 TYR 201 HB2 0.04 -0.03 0.08 -0.04 3.06 3.11 1d1nA17 TYR 201 HB3 0.04 0.06 0.09 -0.04 2.98 3.12 1d1nA17 TYR 201 HD2 0.06 0.02 -0.01 -0.04 7.15 7.18 1d1nA17 TYR 201 HE2 0.07 0.00 -0.08 -0.04 6.85 6.80 1d1nA17 LYS 202 H 0.06 -0.10 -0.11 -0.55 8.42 7.71 1d1nA17 LYS 202 HA 0.05 0.23 0.77 -0.75 4.32 4.62 1d1nA17 LYS 202 HB2 0.02 -0.07 0.14 -0.04 1.87 1.91 1d1nA17 LYS 202 HB3 -0.01 -0.01 0.04 -0.04 1.79 1.77 1d1nA17 LYS 202 HG2 0.01 0.02 0.00 -0.04 1.46 1.45 1d1nA17 LYS 202 HG3 0.04 0.06 0.02 -0.04 1.46 1.54 1d1nA17 LYS 202 HD2 0.04 0.02 -0.00 -0.04 1.69 1.70 1d1nA17 LYS 202 HD3 -0.03 -0.04 0.03 -0.04 1.68 1.60 1d1nA17 LYS 202 HE2 0.00 0.02 -0.00 -0.04 2.99 2.98 1d1nA17 LYS 202 HE3 0.01 0.02 0.00 -0.04 2.99 2.98 1d1nA17 ASP 203 H -0.01 0.00 0.10 -0.55 8.40 7.94 1d1nA17 ASP 203 HA -0.00 0.27 0.53 -0.75 4.63 4.67 1d1nA17 ASP 203 HB2 -0.01 -0.05 0.12 -0.04 2.71 2.72 1d1nA17 ASP 203 HB3 -0.01 0.16 -0.20 -0.04 2.70 2.61 1d1nA17 ASP 204 H -0.02 0.21 0.08 -0.55 8.40 8.12 1d1nA17 ASP 204 HA -0.03 0.10 0.91 -0.75 4.63 4.86 1d1nA17 ASP 204 HB2 -0.02 0.12 0.25 -0.04 2.71 3.02 1d1nA17 ASP 204 HB3 -0.02 -0.00 0.13 -0.04 2.70 2.77 1d1nA17 VAL 205 H -0.04 0.19 -0.26 -0.55 8.24 7.58 1d1nA17 VAL 205 HA -0.03 0.02 0.35 -0.75 4.13 3.71 1d1nA17 VAL 205 HB -0.05 -0.07 0.15 -0.04 2.12 2.11 1d1nA17 VAL 205 HG13 -0.06 0.00 0.03 -0.04 0.97 0.90 1d1nA17 VAL 205 HG23 -0.05 0.02 -0.10 -0.04 0.95 0.78 1d1nA17 ARG 206 H -0.03 0.06 0.21 -0.55 8.46 8.14 1d1nA17 ARG 206 HA -0.02 0.24 0.81 -0.75 4.34 4.61 1d1nA17 ARG 206 HB2 -0.02 0.04 0.18 -0.04 1.90 2.06 1d1nA17 ARG 206 HB3 -0.02 -0.06 0.06 -0.04 1.80 1.74 1d1nA17 ARG 206 HG2 -0.02 -0.19 0.14 -0.04 1.67 1.55 1d1nA17 ARG 206 HG3 -0.02 0.11 0.11 -0.04 1.67 1.83 1d1nA17 ARG 206 HD2 -0.02 0.08 0.11 -0.04 3.22 3.35 1d1nA17 ARG 206 HD3 -0.01 0.00 0.06 -0.04 3.22 3.23 1d1nA17 GLU 207 H -0.04 0.08 0.09 -0.55 8.60 8.19 1d1nA17 GLU 207 HA -0.03 0.29 0.51 -0.75 4.29 4.31 1d1nA17 GLU 207 HB2 -0.02 0.03 -0.12 -0.04 2.09 1.94 1d1nA17 GLU 207 HB3 -0.02 -0.06 -0.12 -0.04 1.99 1.75 1d1nA17 GLU 207 HG2 -0.01 0.01 -0.15 -0.04 2.34 2.15 1d1nA17 GLU 207 HG3 -0.02 0.00 -0.68 -0.04 2.34 1.60 1d1nA17 VAL 208 H -0.02 0.02 -0.20 -0.55 8.24 7.48 1d1nA17 VAL 208 HA -0.04 0.13 0.64 -0.75 4.13 4.11 1d1nA17 VAL 208 HB -0.03 -0.00 0.16 -0.04 2.12 2.20 1d1nA17 VAL 208 HG13 0.01 0.03 -0.13 -0.04 0.97 0.84 1d1nA17 VAL 208 HG23 -0.03 0.10 -0.41 -0.04 0.95 0.57 1d1nA17 ALA 209 H -0.02 0.10 0.05 -0.55 8.40 7.99 1d1nA17 ALA 209 HA -0.02 0.38 0.91 -0.75 4.34 4.85 1d1nA17 ALA 209 HB3 -0.00 0.04 0.10 -0.04 1.41 1.50 1d1nA17 GLN 210 H -0.01 0.37 0.14 -0.55 8.47 8.42 1d1nA17 GLN 210 HA 0.01 0.05 0.39 -0.75 4.36 4.05 1d1nA17 GLN 210 HB2 0.09 -0.00 0.46 -0.04 2.15 2.66 1d1nA17 GLN 210 HB3 0.04 0.02 0.06 -0.04 2.02 2.11 1d1nA17 GLN 210 HG2 0.04 0.02 -0.06 -0.04 2.40 2.35 1d1nA17 GLN 210 HG3 0.03 -0.19 -0.59 -0.04 2.39 1.59 1d1nA17 GLN 210 HE21 0.02 -0.02 -0.07 -0.04 6.97 6.86 1d1nA17 GLN 210 HE22 0.02 -0.01 -0.03 -0.04 7.69 7.63 1d1nA17 GLY 211 H 0.00 0.23 -0.01 -0.55 8.43 8.10 1d1nA17 GLY 211 HA2 -0.44 0.30 0.30 -0.51 4.01 3.67 1d1nA17 GLY 211 HA3 -0.12 0.06 0.43 -0.51 4.01 3.86 1d1nA17 TYR 212 H -0.04 0.13 0.01 -0.55 8.29 7.84 1d1nA17 TYR 212 HA -0.05 0.16 0.84 -0.75 4.56 4.76 1d1nA17 TYR 212 HB2 -0.07 0.01 0.13 -0.04 3.06 3.08 1d1nA17 TYR 212 HB3 -0.04 0.10 0.01 -0.04 2.98 3.01 1d1nA17 TYR 212 HD2 0.00 0.01 0.08 -0.04 7.15 7.20 1d1nA17 TYR 212 HE2 0.02 0.00 0.02 -0.04 6.85 6.85 1d1nA17 GLU 213 H 0.16 0.11 0.21 -0.55 8.60 8.53 1d1nA17 GLU 213 HA 0.05 0.19 0.70 -0.75 4.29 4.47 1d1nA17 GLU 213 HB2 0.19 -0.02 0.05 -0.04 2.09 2.26 1d1nA17 GLU 213 HB3 0.14 -0.00 0.04 -0.04 1.99 2.13 1d1nA17 GLU 213 HG2 0.34 0.02 -0.02 -0.04 2.34 2.64 1d1nA17 GLU 213 HG3 0.24 -0.01 0.04 -0.04 2.34 2.56 1d1nA17 CYS 214 H 0.02 0.23 0.17 -0.55 8.50 8.37 1d1nA17 CYS 214 HA -0.07 0.07 0.64 -0.75 4.58 4.47 1d1nA17 CYS 214 HB2 -0.06 -0.09 -0.05 -0.04 2.97 2.73 1d1nA17 CYS 214 HB3 -0.03 0.09 -0.22 -0.04 2.97 2.78 1d1nA17 GLY 215 H -0.11 0.22 -0.07 -0.55 8.43 7.93 1d1nA17 GLY 215 HA2 -0.09 0.08 0.65 -0.51 4.01 4.14 1d1nA17 GLY 215 HA3 -0.13 0.09 0.26 -0.51 4.01 3.72 1d1nA17 LEU 216 H -0.07 0.73 -0.04 -0.55 8.37 8.45 1d1nA17 LEU 216 HA -0.04 0.18 1.03 -0.75 4.35 4.77 1d1nA17 LEU 216 HB2 -0.05 0.06 0.05 -0.04 1.64 1.66 1d1nA17 LEU 216 HB3 -0.04 -0.09 0.12 -0.04 1.64 1.59 1d1nA17 LEU 216 HG -0.06 0.00 0.04 -0.04 1.64 1.58 1d1nA17 LEU 216 HD13 -0.07 0.01 -0.10 -0.04 0.93 0.73 1d1nA17 LEU 216 HD23 -0.04 -0.02 -0.19 -0.04 0.89 0.60 1d1nA17 THR 217 H -0.03 0.24 0.30 -0.55 8.28 8.24 1d1nA17 THR 217 HA -0.08 0.06 0.56 -0.75 4.39 4.17 1d1nA17 THR 217 HB -0.01 0.06 0.11 -0.04 4.32 4.44 1d1nA17 THR 217 HG23 0.01 0.04 -0.07 -0.04 1.22 1.15 1d1nA17 ILE 218 H -0.05 0.21 0.05 -0.55 8.25 7.92 1d1nA17 ILE 218 HA -0.02 0.11 0.91 -0.75 4.18 4.43 1d1nA17 ILE 218 HB -0.53 -0.04 0.09 -0.04 1.89 1.36 1d1nA17 ILE 218 HG12 -0.37 -0.04 -0.57 -0.04 1.49 0.47 1d1nA17 ILE 218 HG13 -0.58 -0.06 -0.18 -0.04 1.21 0.35 1d1nA17 ILE 218 HG23 0.20 0.02 -0.19 -0.04 0.93 0.92 1d1nA17 ILE 218 HD13 -0.09 0.03 -0.13 -0.04 0.88 0.64 1d1nA17 LYS 219 H 0.05 0.02 -0.19 -0.55 8.42 7.74 1d1nA17 LYS 219 HA 0.07 0.07 0.22 -0.75 4.32 3.93 1d1nA17 LYS 219 HB2 0.11 0.20 -0.18 -0.04 1.87 1.95 1d1nA17 LYS 219 HB3 0.19 0.06 0.07 -0.04 1.79 2.07 1d1nA17 LYS 219 HG2 0.08 0.05 0.08 -0.04 1.46 1.63 1d1nA17 LYS 219 HG3 0.06 0.07 -0.01 -0.04 1.46 1.54 1d1nA17 LYS 219 HD2 0.07 -0.09 0.08 -0.04 1.69 1.71 1d1nA17 LYS 219 HD3 0.12 0.07 0.12 -0.04 1.68 1.94 1d1nA17 LYS 219 HE2 0.06 0.02 0.06 -0.04 2.99 3.09 1d1nA17 LYS 219 HE3 0.04 0.03 0.03 -0.04 2.99 3.04 1d1nA17 ASN 220 H 0.16 0.11 0.15 -0.55 8.53 8.40 1d1nA17 ASN 220 HA 0.09 0.15 0.68 -0.75 4.76 4.93 1d1nA17 ASN 220 HB2 0.10 0.05 0.17 -0.04 2.88 3.16 1d1nA17 ASN 220 HB3 0.09 -0.05 0.12 -0.04 2.79 2.92 1d1nA17 ASN 220 HD21 0.11 -0.09 0.13 -0.04 7.03 7.15 1d1nA17 ASN 220 HD22 0.10 0.03 0.09 -0.04 7.74 7.92 1d1nA17 PHE 221 H 0.18 0.37 -0.58 -0.55 8.34 7.76 1d1nA17 PHE 221 HA -0.83 -0.06 0.39 -0.75 4.62 3.36 1d1nA17 PHE 221 HB2 -0.11 0.09 0.10 -0.04 3.15 3.20 1d1nA17 PHE 221 HB3 -0.17 0.02 -0.10 -0.04 3.06 2.77 1d1nA17 PHE 221 HD2 -0.29 0.00 0.01 -0.04 7.28 6.96 1d1nA17 PHE 221 HE2 -0.14 0.00 -0.10 -0.04 7.38 7.11 1d1nA17 PHE 221 HZ -0.00 -0.05 -0.18 -0.04 7.32 7.05 1d1nA17 ASN 222 H -2.32 -0.06 0.21 -0.55 8.53 5.81 1d1nA17 ASN 222 HA -0.24 0.21 0.89 -0.75 4.76 4.86 1d1nA17 ASN 222 HB2 -0.22 0.05 0.02 -0.04 2.88 2.70 1d1nA17 ASN 222 HB3 -0.37 -0.03 0.12 -0.04 2.79 2.48 1d1nA17 ASN 222 HD21 0.03 0.04 0.00 -0.04 7.03 7.06 1d1nA17 ASN 222 HD22 0.00 -0.02 0.01 -0.04 7.74 7.69 1d1nA17 ASP 223 H -1.25 -0.03 0.15 -0.55 8.40 6.73 1d1nA17 ASP 223 HA -0.06 0.11 0.42 -0.75 4.63 4.35 1d1nA17 ASP 223 HB2 0.02 0.07 0.09 -0.04 2.71 2.84 1d1nA17 ASP 223 HB3 -0.18 -0.05 0.05 -0.04 2.70 2.49 1d1nA17 ILE 224 H 0.08 0.26 0.17 -0.55 8.25 8.20 1d1nA17 ILE 224 HA 0.11 0.08 0.47 -0.75 4.18 4.08 1d1nA17 ILE 224 HB 0.05 -0.28 0.11 -0.04 1.89 1.73 1d1nA17 ILE 224 HG12 0.03 0.07 -0.09 -0.04 1.49 1.46 1d1nA17 ILE 224 HG13 0.03 0.05 -0.27 -0.04 1.21 0.98 1d1nA17 ILE 224 HG23 0.08 0.09 -0.26 -0.04 0.93 0.80 1d1nA17 ILE 224 HD13 0.03 -0.01 -0.03 -0.04 0.88 0.83 1d1nA17 LYS 225 H 0.02 0.04 0.01 -0.55 8.42 7.93 1d1nA17 LYS 225 HA -0.03 -0.17 0.38 -0.75 4.32 3.75 1d1nA17 LYS 225 HB2 0.00 0.14 0.04 -0.04 1.87 2.01 1d1nA17 LYS 225 HB3 -0.01 0.01 0.06 -0.04 1.79 1.81 1d1nA17 LYS 225 HG2 0.02 -0.12 -0.14 -0.04 1.46 1.18 1d1nA17 LYS 225 HG3 0.02 0.11 -0.32 -0.04 1.46 1.23 1d1nA17 LYS 225 HD2 0.02 0.04 -0.05 -0.04 1.69 1.65 1d1nA17 LYS 225 HD3 0.01 0.04 -0.03 -0.04 1.68 1.66 1d1nA17 LYS 225 HE2 0.03 -0.08 -0.02 -0.04 2.99 2.88 1d1nA17 LYS 225 HE3 0.03 0.05 -0.01 -0.04 2.99 3.01 1d1nA17 GLU 226 H -0.03 -0.18 -0.05 -0.55 8.60 7.78 1d1nA17 GLU 226 HA -0.01 -0.07 -0.09 -0.75 4.29 3.37 1d1nA17 GLU 226 HB2 -0.02 0.08 0.12 -0.04 2.09 2.23 1d1nA17 GLU 226 HB3 -0.01 0.02 -0.00 -0.04 1.99 1.96 1d1nA17 GLU 226 HG2 -0.00 -0.06 -0.07 -0.04 2.34 2.17 1d1nA17 GLU 226 HG3 -0.01 0.18 -0.25 -0.04 2.34 2.22 1d1nA17 GLY 227 H 0.03 -0.12 -0.57 -0.55 8.43 7.22 1d1nA17 GLY 227 HA2 0.04 0.18 0.42 -0.51 4.01 4.14 1d1nA17 GLY 227 HA3 0.08 -0.14 0.21 -0.51 4.01 3.65 1d1nA17 ASP 228 H 0.06 0.03 -0.08 -0.55 8.40 7.86 1d1nA17 ASP 228 HA 0.03 0.24 0.51 -0.75 4.63 4.65 1d1nA17 ASP 228 HB2 0.07 -0.12 -0.26 -0.04 2.71 2.35 1d1nA17 ASP 228 HB3 0.04 0.20 0.16 -0.04 2.70 3.06 1d1nA17 VAL 229 H 0.04 0.43 0.27 -0.55 8.24 8.43 1d1nA17 VAL 229 HA 0.04 -0.12 0.94 -0.75 4.13 4.23 1d1nA17 VAL 229 HB 0.03 0.06 0.23 -0.04 2.12 2.40 1d1nA17 VAL 229 HG13 0.04 0.03 -0.03 -0.04 0.97 0.97 1d1nA17 VAL 229 HG23 0.02 0.00 0.05 -0.04 0.95 0.98 1d1nA17 ILE 230 H 0.04 0.41 0.33 -0.55 8.25 8.48 1d1nA17 ILE 230 HA 0.06 0.04 0.67 -0.75 4.18 4.20 1d1nA17 ILE 230 HB 0.02 -0.01 -0.14 -0.04 1.89 1.71 1d1nA17 ILE 230 HG12 -0.06 0.04 -0.20 -0.04 1.49 1.23 1d1nA17 ILE 230 HG13 0.03 -0.03 -0.32 -0.04 1.21 0.85 1d1nA17 ILE 230 HG23 0.04 -0.01 -0.21 -0.04 0.93 0.70 1d1nA17 ILE 230 HD13 -0.01 0.07 -0.17 -0.04 0.88 0.73 1d1nA17 GLU 231 H 0.08 -0.12 -0.23 -0.55 8.60 7.78 1d1nA17 GLU 231 HA 0.06 -0.04 0.84 -0.75 4.29 4.39 1d1nA17 GLU 231 HB2 0.04 0.07 -0.16 -0.04 2.09 1.99 1d1nA17 GLU 231 HB3 0.04 0.11 0.20 -0.04 1.99 2.29 1d1nA17 GLU 231 HG2 0.06 -0.10 -0.11 -0.04 2.34 2.15 1d1nA17 GLU 231 HG3 0.02 0.02 -0.04 -0.04 2.34 2.30 1d1nA17 ALA 232 H 0.07 0.52 -0.07 -0.55 8.40 8.38 1d1nA17 ALA 232 HA 0.15 0.20 0.53 -0.75 4.34 4.46 1d1nA17 ALA 232 HB3 0.03 -0.01 0.08 -0.04 1.41 1.47 1d1nA17 TYR 233 H 0.13 0.24 0.01 -0.55 8.29 8.12 1d1nA17 TYR 233 HA 0.01 0.03 0.91 -0.75 4.56 4.76 1d1nA17 TYR 233 HB2 0.01 0.15 -0.06 -0.04 3.06 3.12 1d1nA17 TYR 233 HB3 0.02 -0.01 -0.26 -0.04 2.98 2.69 1d1nA17 TYR 233 HD2 0.02 0.00 -0.05 -0.04 7.15 7.08 1d1nA17 TYR 233 HE2 0.02 0.00 -0.01 -0.04 6.85 6.82 1d1nA17 VAL 234 H 0.07 0.49 0.15 -0.55 8.24 8.40 1d1nA17 VAL 234 HA -0.09 0.07 0.35 -0.75 4.13 3.71 1d1nA17 VAL 234 HB -0.13 0.01 -0.33 -0.04 2.12 1.62 1d1nA17 VAL 234 HG13 -0.02 -0.02 -0.09 -0.04 0.97 0.80 1d1nA17 VAL 234 HG23 -0.10 0.01 0.13 -0.04 0.95 0.94 1d1nA17 MET 235 H -0.02 0.06 0.08 -0.55 8.47 8.04 1d1nA17 MET 235 HA 0.05 0.33 0.73 -0.75 4.52 4.88 1d1nA17 MET 235 HB2 0.01 -0.01 0.05 -0.04 2.15 2.16 1d1nA17 MET 235 HB3 0.02 -0.05 0.02 -0.04 2.03 1.98 1d1nA17 MET 235 HG2 0.09 0.05 -0.06 -0.04 2.63 2.68 1d1nA17 MET 235 HG3 0.05 0.05 -0.09 -0.04 2.56 2.53 1d1nA17 MET 235 HE3 -0.00 -0.00 -0.03 -0.04 2.10 2.03 1d1nA17 GLN 236 H 0.06 0.19 0.05 -0.55 8.47 8.23 1d1nA17 GLN 236 HA 0.04 0.14 0.72 -0.75 4.36 4.50 1d1nA17 GLN 236 HB2 0.07 -0.00 0.16 -0.04 2.15 2.33 1d1nA17 GLN 236 HB3 0.12 0.08 0.12 -0.04 2.02 2.29 1d1nA17 GLN 236 HG2 0.23 0.03 0.11 -0.04 2.40 2.73 1d1nA17 GLN 236 HG3 0.02 -0.04 0.17 -0.04 2.39 2.51 1d1nA17 GLN 236 HE21 -0.04 -0.04 0.12 -0.04 6.97 6.97 1d1nA17 GLN 236 HE22 -0.06 0.03 0.06 -0.04 7.69 7.67 1d1nA17 GLU 237 H 0.01 0.44 -0.07 -0.55 8.60 8.43 1d1nA17 GLU 237 HA -0.01 0.12 0.56 -0.75 4.29 4.21 1d1nA17 GLU 237 HB2 -0.01 0.11 -0.31 -0.04 2.09 1.84 1d1nA17 GLU 237 HB3 -0.02 0.08 -0.01 -0.04 1.99 2.01 1d1nA17 GLU 237 HG2 -0.02 -0.16 0.14 -0.04 2.34 2.27 1d1nA17 GLU 237 HG3 -0.01 -0.06 0.06 -0.04 2.34 2.28 1d1nA17 VAL 238 H 0.00 0.19 0.09 -0.55 8.24 7.98 1d1nA17 VAL 238 HA -0.01 0.26 0.89 -0.75 4.13 4.52 1d1nA17 VAL 238 HB -0.01 -0.03 0.02 -0.04 2.12 2.06 1d1nA17 VAL 238 HG13 -0.01 0.10 -0.06 -0.04 0.97 0.95 1d1nA17 VAL 238 HG23 0.00 0.02 0.04 -0.04 0.95 0.97 1d1nA17 ALA 239 H -0.01 0.20 0.07 -0.55 8.40 8.11 1d1nA17 ALA 239 HA -0.01 0.04 0.36 -0.75 4.34 3.98 1d1nA17 ALA 239 HB3 -0.01 0.04 0.01 -0.04 1.41 1.42 1d1nA17 ARG 240 H -0.01 0.76 0.10 -0.55 8.46 8.76 1d1nA17 ARG 240 HA -0.01 0.22 0.60 -0.75 4.34 4.40 1d1nA17 ARG 240 HB2 -0.00 0.07 0.10 -0.04 1.90 2.02 1d1nA17 ARG 240 HB3 -0.01 -0.06 -0.05 -0.04 1.80 1.64 1d1nA17 ARG 240 HG2 -0.01 0.04 0.03 -0.04 1.67 1.69 1d1nA17 ARG 240 HG3 -0.00 0.03 0.01 -0.04 1.67 1.67 1d1nA17 ARG 240 HD2 -0.01 0.04 0.02 -0.04 3.22 3.24 1d1nA17 ARG 240 HD3 -0.01 -0.00 0.01 -0.04 3.22 3.19 1d1nA17 ALA 241 H -0.01 0.08 -0.91 -0.55 8.40 7.01 1d1nA17 ALA 241 HA -0.01 0.27 0.07 -0.75 4.34 3.91 1d1nA17 ALA 241 HB3 -0.01 0.03 -0.10 -0.04 1.41 1.29